Materials Chemistry Commons^™

Theoretical Insights Into The Atomic And Electronic Structures Of Polyperyleneimide: On The Origin Of Photocatalytic Oxygen Evolution Activity, Yi-Qing Wang, Zhi Lin, Ming-Tao Li, Shao-Hua Shen

Journal of Electrochemistry

Polymeric perylene diimide (PDI) has been evidenced as a good candidate for photocatalytic water oxidation, yet the origin of the photocatalytic oxygen evolution activity remains unclear and needs further exploration. Herein, with crystal and atomic structures of the self-assembled PDI revealed from the X-ray diffraction pattern, the electronic structure is theoretically illustrated by the first-principles density functional theory calculations, suggesting the suitable band structure and the direct electronic transition for efficient photocatalytic oxygen evolution over PDI. It is confirmed that the carbonyl O atoms on the conjugation structure serve as the active sites for oxygen evolution reaction by the crystal …

Optimization Of Renewable Energy Systems: Comparative Analysis Of Advanced Algorithms And Photovoltaic-Electrolyzer Performance For Cost Reduction And Efficiency Enhancement, Mohamed-Amine Babay, Mustapha Adar, Ahmed Chebak, Mustapha Mabroukia

Journal of Electrochemistry

The increasing demand for cost-effective and efficient renewable energy solutions presents significant optimization challenges in hybrid energy systems. This paper addresses these challenges by conducting a comparative analysis of three advanced optimization algorithms—Lévy Flight Optimization (LFO), Archimedean Optimization (AO), and Quantum Gorilla Optimization (QGO)—to minimize the Total Net Present Cost (TNPC) and Levelized Cost of Energy (LCOE) in hybrid renewable energy systems. The study integrates critical cost parameters such as Capital Expenditure (CAPEX), Operational Expenditure (OPEX), replacement costs, and salvage values into an advanced optimization framework. Three system configurations are evaluated: Wind Turbines and Fuel Cells (WT/FC), Photovoltaic Systems and …

Nuclear Magnetic Resonance Dynamics Of Pyrazole-Litfsi Eutectic Solvents As Promising Electrolytes, Emilia Pelegano-Titmuss, Giselle De Araujo Lima E Souza, Muhammad Zulqarnain, Ramez Elgammal, Thomas Zawodzinski, Steven Greenbaum

Undergraduate Research

Deep Eutectic Solvents (DESs) have emerged as promising candidates to replace conventional organic solvents in various technological applications due to their low vapor pressure, non-flammability, and ease of preparation at low costs. In particular, Type IV DESs, which are composed of metal salts and hydrogen bond donors, are possible replacements for lithium-ion battery electrolytes due to their potential of having high lithium transference numbers. In this study, we investigated solvents of Pyrazole and LiTFSI at varying molar ratios using Fast Field Cycling (FFC) NMR Relaxometry. Notably, the 1:2 LiTFSI: Pyrazole sample shows distinct behavior, exhibiting enhanced relaxation rates for ^{1 …}

Asymmetric, Carboxy And Ester Functionalized Fluorophthalocyanines: Synthesis, Adsorption, And Reactivity, Sean J. Scally

Seton Hall University Dissertations and Theses (ETDs)

Strong electron-deficient compounds, fluorinated metal phthalocyanines (F_xPcM), exhibit enhanced photosensitizing properties, making them optimal candidates for photocatalytic studies. Perfluoroalkyl-substituted phthalocyanines are notably thermally robust materials that are chemically inert and resistant to electrophilic, nucleophilic, and radical, including reactive oxygen species (ROS) attacks. These properties can be attributed to their ‘Teflon-like’ inert organic shield that surrounds a reactive metal center, as well as their complete (x = 16, 40, 64), or almost complete (x = 48) lack of C-H bonds. Third-generation, functionalized, asymmetric phthalocyanines are of interest due to their ability to bind to oxidic supports via a carboxyl …

Fe/Co/Ni-Doped Mos2 An Electrocatalyst For Overall Water Splitting, Himanshi Lnu

Electronic Theses & Dissertations

Electrochemical water splitting is a promising method for sustainable hydrogen production, addressing global energy challenges. However, its practical application is limited by the need for efficient and durable electrocatalysts for both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). In this study, MoS₂ was doped with Co, Ni, and Fe at varying concentrations (5:0.5, 5:1, and 5:1.5) using a hydrothermal synthesis method to evaluate their potential as electrocatalysts for water splitting. Characterization revealed that metal doping significantly altered the electronic and morphological properties of MoS₂, enhancing its catalytic performance. Electrochemical evaluations in alkaline media demonstrated that Co-doped MoS₂ …

Trade-Off Between Limonene & Geraniol-Based Reprocessable And Non-Reprocessable Epoxy Thermosets: Role Of Aliphatic Diamines In Polymer Networks Design, Priyankkumar Kanubhai Patel

Electronic Theses & Dissertations

The growing demand for sustainable materials, driven by environmental concerns and the rapid depletion of fossil fuels, has garnered significant attention in the fabrication of bio-based epoxy thermosets as renewable alternatives to petroleum-derived thermosetting polymers. The present study focuses on the synthesis and characterization of epoxy prepolymer resins derived from limonene and geraniol via a two-step process, followed by the fabrication of thermally cross-linked flexible epoxy thermoset films using various traditional aliphatic diamine curing agents, namely 1,2-ethylenediamine (EDA), 1,4-butylenediamine (BDA), and 1,6-hexamethylenediamine (HDA). Additionally, the incorporation of cystamine, a disulfide-containing diamine, enabled the formation of a covalent adaptable network through …

First-Principles Studies Of Electrical Polarization Effects In Ferroelectrics, Antiferroelectrics And Defects, Louis Alaerts

Dartmouth College Ph.D Dissertations

Over the last few decades, density functional theory (DFT) has emerged as a formidable tool in the field of computational material science. Not only has it become a complementary method approach to experiments by rationalizing the many complex properties of materials but its formidable predictive power can also be used to identify the most promising candidates for specific applications. Point defects in semiconductors have become an important platform for the development of quantum networks due to their ability to act as spin-photon interfaces. Spectral diffusion, the broadening of the optical emission line, can significantly impact the performance of these defect-based …

Assessment Of H2s-Induced Cracking Susceptibility In Steam Line Pipes And Weld Zones During Geothermal Well Construction, Riene Kaelamanda Pragitta, Yudha Pratesa

Journal of Materials Exploration and Findings

The susceptibility of steam line pipes, especially in the HAZ (heat-affected zone) and weldment areas, to hydrogen sulfide in the geothermal industry is crucial to understand from the early stages, particularly during construction. The combination of tensile stress from residual stresses after welding and metallurgical phase transformation makes the joint areas vulnerable to sulfide stress cracking. This condition becomes even more extreme when the equipment operates during the well stimulation phase. This research assesses the severity of H₂S-induced cracking using NACE MR0175 and ISO 15156-1 standards, focusing on the effects of pH and partial pressure of H₂S (p_{H₂S …}

The Evolution Of Nanoparticles In Nanoparticle Doped Optical Fibers, Mary Cahoon

All Dissertations

Optical fiber and fiber laser technologies based on silica glass are critical to many technologies today. One method to improve the optical performance of laser fibers is engineer the local environment around the active elements in the glass. To that end, this Dissertation focused on the fabrication and characterization of fibers made with nanoparticles incorporated into the glass to control the local composition. First, the nanoparticle composition and structure was analyzed as it evolved from from the initially-synthesized form to incorporation into the dense aluminum-silicate glass. The aluminum oxide in the glass was found to be important not only to …

Synthesis And Characterization Of New Inorganic Materials In Different Length Scales; From Nanometer To Micrometer, Kirkland Sheriff

All Dissertations

In this dissertation there are a new series of Preyssler polyoxometalate (POM) crystalline solids created using electrochemical potential. It was found that using electrochemical potential, where nucleation and reduction occur simultaneously, was a convenient method for exploratory synthesis creating new crystalline solids in aqueous solution and at room temperature. The general structure feature reveals that Preyssler POM was covalently linked by various metals from the d and f block including Co²⁺, Ni²⁺, La³⁺, Nd³⁺, Gd³⁺ and Ho³⁺ where the POM was reduced by 2 to 4 electrons. The resulting solids …

Modeling Degradation In Li-Ion Batteries: Analyzing Single-Cell Degradation And Applying It To Customized Pack-Level, Mohannad Y. Alkhalil

Durham School of Architectural Engineering and Construction: Dissertations, Theses, and Student Research

The rapid expansion of lithium-ion (Li-ion) battery applications in areas such as electric vehicles (EVs), renewable energy storage, and portable electronics has drawn attention to the need for improving their performance, safety, and longevity. As Li-ion batteries become essential across technologies, understanding degradation mechanisms is critical for optimizing design and ensuring reliable operation. This work provides a detailed overview of modeling degradation in Li-ion batteries, focusing on single-cell behavior and its implications for pack-level performance.

The PyBaMM (Python Battery Mathematical Modeling) package, an open-source battery simulation tool written in Python, is used for single-cell simulations. Liionpack, another Python-based library, is …

Mechanistic Investigation Of Ring-Opening Polymerization Of Polycaprolactone Using Tin(Ii) Catalysts: Ligand Effects And Biomedical Applications, Eva-Larue M. Barber

Honors Scholar Theses

This research explores the mechanistic aspects of ring-opening polymerization (ROP) of ε-caprolactone (CL) to produce polycaprolactone (PCL), a biodegradable polymer widely used in biomedical applications. The study investigates how light exposure and catalyst concentration influence polymerization efficiency, using tin(II) 2-ethylhexanoate [Sn(Oct)₂] as the catalyst in a non-polar toluene solvent at 90 °C. Reactions were conducted under either ambient light or black light bulb (BLB) illumination, with monomer-to-catalyst ratios of 1:1 and 200:1.

Proton nuclear magnetic resonance (¹H NMR) spectroscopy was used to analyze conversion efficiency by tracking the disappearance of monomer signals and appearance of characteristic PCL peaks. Results revealed …

Comparison And Evaluation Of Overlay And Leveling Binder In Traffic Circle Construction, Pratik Neupane

Graduate Theses and Dissertations (2019 - present)

Traffic circles play a vital role in managing traffic flow and ensuring safety, yet their unique traffic conditions make them prone to early cracking and deformation. This study evaluated the performance of overlay and leveling binder asphalt mixtures for a reconstructed traffic circle at the University of South Alabama, using plant-mixed laboratory-compacted (PMLC) specimens. Volumetric analyses were performed to determine maximum specific gravity (Gmm), bulk specific gravity (Gmb), and air voids content. Laboratory tests were conducted on both the overlay and leveling binder layers using indirect tensile cracking test (IDEAL-CT) and indirect tensile rutting test (IDEAL-RT) to assess cracking tolerance …

Computational Analysis Of Proton Conductivity Factors In Grotthuss-Style Mechanisms, Brock Dyer

Physics and Astronomy Honors Papers

The mechanism and fundamental molecular properties involved in proton conduction are discussed. Four calculable properties are presented: the proton affinity, binding energy (between protonated and neutral forms), intramolecular tautomerization barrier, and proton hopping barrier. An overview of the computational methods used in this thesis, including an introduction to the many-body Schrödinger equation and Density Functional Theory, as well as a look at Plane-Wave Density Functional Theory and Gaussian-Type Orbital Density Functional Theory are presented. 4,5-dimethyl-[1,2,3]-triazole is used as a model system, with 10 variations being generated with varying amounts and positions of fluorine substitution on the methyl groups. Preliminary calculations …

Electrocatalytic Nitric Oxide Reduction To Yield Ammonia Over Fe3C Nanocrystals, Sen Lin, Lang Zhang, Tong Hou, Jun-Yang Ding, Zi-Mo Peng, Yi-Fan Liu, Xi-Jun Liu

Journal of Electrochemistry

Nitric oxide (NO), which generally originates from vehicle exhaust and industrial flue gases, is one of the most serious air pollutants. In this case, the electrochemical NO reduction reaction (NORR) not only removes the atmospheric pollutant NO but also produces valuable NH₃. Hence, through the synthesis and modification of Fe₃C nanocrystal catalysts, the as-obtained optimal sample of Fe₃C/C-900 was adopted as NORR catalyst at ambient conditions. As a result, the Fe₃C/C-900 catalyst showed an NH₃ Faraday efficiency of 76.5% and an NH₃ yield rate of 177.5 μmol·h^–1·cm^{–2 …}

Ordering Degree Regulation Of Pt2Nico Intermetallics For Efficient Oxygen Reduction Reaction, Chen-Hao Zhang, Han-Yu Hua, Jun-Hao Yang, Qian Zhang, Chang Yang, De-Li Wang

Journal of Electrochemistry

Alloying transition metals with Pt is an effective strategy for optimizing Pt-based catalysts toward the oxygen reduction reaction (ORR). Atomic ordered intermetallic compounds (IMC) provide unique electronic and geometrical effects as well as stronger intermetallic interactions due to the ordered arrangement of metal atoms, thus exhibiting superior electrocatalytic activity and durability. However, quantitatively analyzing the ordering degree of IMC and exploring the correlation between the ordering degree and ORR activity remains extremely challenging. Herein, a series of ternary Pt₂NiCo intermetallic catalysts (o-Pt₂NiCo) with different ordering degree were synthesized by annealing temperature modulation. Among them, the o-Pt …

Performance Of Co2/H2O Co-Electrolysis In A Flat-Tube Solid Oxide Electrolysis Cell Stack Under Air-Free Environment, Xiao-Hui Zhong, Fei Wang, An-Qi Wu, Bei-Bei Han, Jian-Xin Wang, Wan-Bing Guan

Journal of Electrochemistry

This work investigates the transient performance and stability of CO₂/H₂O co-electrolysis in an air-free environment using a flat-tube solid oxide electrolysis cell (SOEC) stack. The results show that the transient behavior of the stack with and without blowing gas in the air electrode is almost the same. With a current density of 0.67 A·cm⁻²@750 °C, the stack operated for over 200 h under co-electrolysis conditions with no air blowing, and the voltage drop rate of the stack was approximately 0.203%/100 hours. Microstructure analysis reveals significant loss of Ni particles and formation of an insulating …

Variation Of Membrane Electrode Assembly Catalyst Layer In Unitized Regenerative Fuel Cell, Yollanda Nurcholifah, Dedi Rohendi, Edy Herianto Majlan, Nirwan Syarif, Addy Rachmat, Dwi Hawa Yulianti, Nyimas Febrika S

Journal of Electrochemistry

A unitized regenerative fuel cell (URFC) is a device that may function reversibly as either a fuel cell (FC) or water electrolysis (WE). An important component of this device is the Membrane electrode assembly (MEA). Therefore, this study aimed to compare the performance outcomes of MEA using electrodes with single and three catalyst layers. This study measured Electrochemical Surface Area (ECSA), Electrochemical Impedance Spectroscopy (EIS), X-ray Diffraction analysis (XRD), and X-ray Fluorescence (XRF). Furthermore, the round-trip efficiency (RTE) of the MEA, as well as the performance in FC and WE mode, was measured. In comparison, The ECSA values of Pt-Ru/C …

The Delocalized Toolbox: Tuning Strain, Energetic And Optoelectronic Properties Of Aryl Heterocyclic Scaffolds For Application-Driven Endeavors, Michael Josef Holzmann

Chemistry and Chemical Biology ETDs

This is a three-part dissertation. Part 1 is composed of chapters 1-3 which revolves around the optimization of cyclononyne reactivity towards 1,3 dipolar cycloadditions. Specifically, the synthesis and reactivity of sulfate, sulfamate and sulfamide-bearing cyclononynes will be discussed. Chapters 4-5 comprise Part 2 which addresses optimization of ruthenium olefin metathesis towards reversible activation and inhibition. The mechanism of reversible inhibition mediated by a hexaarylbiimidazole photo-inhibitor will be elucidated. Part 3 consists of chapters 6-8 which describes structure-functional relationship studies on carbon dots and harnessing that insight for sensing applications. Data relating to assays performed with explosive analytes will be analyzed …

Transition Metal Nanocomposites: Nonenzymatic Biosensor For Neurochemical Detection, Amitav Sen, Ace Cannon, Manashi Nath

Miners Solving for Tomorrow Research Conference

No abstract provided.

Additive Manufacturing Of Thermoplastic Composites, Matik Heskin, K. Chandrashekhara, Richard Billo, Ming-Chuan Leu, Thomas P. Schuman

Miners Solving for Tomorrow Research Conference

No abstract provided.

Polymerization Methods For Vinyl Phosphonate Monomers: Challenges And Perspectives, Sara Mccauley

Miners Solving for Tomorrow Research Conference

No abstract provided.

An Open-Framework Iron-Selenite As Cathode For Li- Ion Batteries, Sutapa Bhattacharya, Aleksandr V. Chernatynskiy, Amitava Choudhury

Miners Solving for Tomorrow Research Conference

No abstract provided.

Preliminary Assessment Of Non-Volatile Particulate Matter And Gaseous Emissions From A Premixed Pre-Vaporized Combustor Designed For Civil Supersonic Transport, Ugochukwu Ewuzie, Godwin Ifeanyi Ogbuehi, Steven Achterberg, Monday Uchenna Okoronkwo, Philip D. Whitefield

Miners Solving for Tomorrow Research Conference

No abstract provided.

Recent Advances In Non-Enzymatic Electrochemical Sensors For Theophylline Detection, Gustria Ernis, Yulia M T A Putri, Muhammad Iqbal Syauqi, Prastika Krisma Jiwanti, Yeni Wahyuni Hartati, Takeshi Kondo, Qonita Kurnia Anjani, Jarnuzi Gunlazuardi

Journal of Electrochemistry

Detection of target analytes at low concentrations is significant in various fields, including pharmaceuticals, healthcare, and environmental protection. Theophylline (TP), a natural alkaloid used as a bronchodilator to treat respiratory disorders such as asthma, bronchitis, and emphysema, has a narrow therapeutic window with a safe plasma concentration ranging from 55.5–111.0 μmol·L^–1 in adults. Accurate monitoring of TP levels is essential because too low or too high can cause serious side effects. In this regard, non-enzymatic electrochemical sensors offer a practical solution with rapidity, portability, and high sensitivity. This article aims to provide a comprehensive review of the recent developments …

Study On Dopamine Electrochemical Sensing Based On Au@Mos2, Ning An, Ni Su, Xin-Ran Li, Jian-Yu Liu, Qi-Yan Wang

Journal of Electrochemistry

Dopamine (DA) is a vital neurotransmitter, and accurate detection of its concentration is critical for both clinical diagnostics and neuroscience research. Due to its electrochemical activity, DA is commonly detected using electrochemical methods, which are favored for their simplicity, fast response time, and suitability for in vivo analysis. In this work, a highly sensitive DA electrochemical sensor was developed using an Au@MoS₂ composite, created by modifying molybdenum disulfide (MoS₂) nanosheets with gold nanoparticles through HAuCl₄ reduction, and it was aimed at enhancing DA adsorption and improving detection performance. Scanning Electron Microscopy (SEM), transmission electron microscopy (TEM), …

In-Situ Electrodeposition Of Feco-Mof On Au Ultramicroelectrode For Highly Sensitive Detection Of Epinephrine, Yan Chen, Shang Jian, Si-Yu Wan, Xiao-Tong Cui, Zhong-Gang Liu, Zheng Guo

Journal of Electrochemistry

Metal-organic framework (MOF) nanostructures have emerged as a prominent class of materials in the advancement of electrochemical sensors. The rational design of bimetallic MOF-functionalized microelectrode is of importance for improving the electrochemical performance but still in great challenge. In this work, the bimetallic FeCo-MOF nanostructures were assembled onto a gold disk ultramicroelectrode (Au UME, 5.2 μm in diameter) via an in-situ electrodeposition method, which enhanced the sensitive detection of epinephrine (EP). The in-situ electrodeposited FeCo-MOF exhibited a characteristic nanoflower-like morphology and was uniformly dispersed on the Au UME. The FeCo-MOF/Au UME demonstrated excellent electrochemical performance on the detection of EP …

Facile Synthesis Of Tetraaryl Phosphonium Ionic Liquids, Stephanie C. Jones, Devin J. Schwaibold, Grant Meadows, Brennan Shuler, Richard E. Sykora, Frank Rolf Fronczék, James H. Davis, Benjamin Wicker

EKU Faculty and Staff Scholarship

The syntheses of triphenyl-2-pyridylphosphonium salts, [Mopyphos]A, where A-= BF4-, B(C6H5)4-, (CF3SO2)2N-, Sac-, and Ace-. (Sac-= saccharinate, Ace-= acesulfamate) are described. These salts can be synthesized on a multi-gram scale with good yields and have been characterized by NMR, single crystal XRD, and HRMS. Thermal analyses indicate that the bistriflimide (Tf2N-= (CF3SO2)2N-) salts are especially amenable towards high-temperature ionic liquid (IL) applications with decomposition temperatures above 450 degrees C. The synthetic methods described herein can be utilized to generate several phosphonium bistriflimide ILs of the general formula [(C6H5)3P-Ar]Tf2N, where Ar = N-heteroaryl).

Effect Of Niobium Dopant On Zno Thin Films Prepared Via The Sol–Gel Spin Coating Method, Kevin Alvin Eswar, Nur Fairuz Rostan, Maryam Mohamad, Rabiatuladawiyah Md Akhir, Rosfayanti Rasmidi, Muliyadi Guliling, Najwa Ezira Azhar, Irmaizatussyehdany Buniyamin, Mohd Firdaus Malek, Mohamad Rusop Mahmood, Husairi Fadzilah Suhaimi, Saifollah Abdullah

Makara Journal of Science

Thin films of zinc oxide (ZnO) and niobium (Nb)-doped ZnO were deposited on a glass substrate using the sol–gel spin coating method. Diethanolamine, isopropyl alcohol, and zinc acetate served as the stabilizers, solvent, and starting ma-terial, respectively. Niobium pentachloride was employed as the dopant source. Energy-dispersive X-ray analysis con-firmed Nb incorporation. Field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), and ultravio-let–visible spectroscopy (UV–Vis) analyses characterized the morphology, structure, and optics of the films, respective-ly. Both films, comprising nanoparticles, were visible in FESEM. Nb doping reduced the particle size from 44.2 nm to 35.8 nm. The XRD peaks at 31.23°, …

Raw Data For Violations Of Coordination: Exploring Metastable Diborides For Energy Storage, Michael Yeung

Chemistry Department Faculty Scholarship

The ideal aeronautical solid-state fuel should possess a high density (more thrust per Newton’s Third Law), high gravimetric heat of combustion (more energy for less weight), and a high volumetric heat of combustion (more room for mission-critical items). In this work, manganese diboride (MnB2) demonstrates a high density of 5.3 g/cm3, a high gravimetric heat of combustion of 38.30 kJ/g, and the highest volumetric heat of combustion of any known fuel of 202.99 kJ /cm3. When compared to the currently used fuel in Space Shuttle rocket boosters and the Space Launch System, aluminum metal, MnB2 represents a 100% increase in …